1-(benzenesulfonyl)-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylindole

C21H24N2O4S2 — CID 124563441

IUPAC1-(benzenesulfonyl)-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylindole
SMILESC[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc3c(ccn3S(=O)(=O)c3ccccc3)c2)C1
InChIInChI=1S/C21H24N2O4S2/c1-16-12-17(2)15-22(14-16)28(24,25)20-8-9-21-18(13-20)10-11-23(21)29(26,27)19-6-4-3-5-7-19/h3-11,13,16-17H,12,14-15H2,1-2H3/t16-,17-/m1/s1
InChIKeyMXOXHPLCYXJQQR-IAGOWNOFSA-N
MW432.57 g/mol
LogP3.54
Rot. Bonds4

About 1-(benzenesulfonyl)-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylindole

1-(benzenesulfonyl)-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylindole (PubChem CID 124563441) has the molecular formula C21H24N2O4S2 and a molecular weight of 432.57 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylindole.

Molecular Properties

Compound Name1-(benzenesulfonyl)-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylindole
PubChem CID124563441
Molecular FormulaC21H24N2O4S2
Molecular Weight432.57 g/mol
Exact Mass432.12
IUPAC Name1-(benzenesulfonyl)-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylindole
SMILESC[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc3c(ccn3S(=O)(=O)c3ccccc3)c2)C1
InChIInChI=1S/C21H24N2O4S2/c1-16-12-17(2)15-22(14-16)28(24,25)20-8-9-21-18(13-20)10-11-23(21)29(26,27)19-6-4-3-5-7-19/h3-11,13,16-17H,12,14-15H2,1-2H3/t16-,17-/m1/s1
InChIKeyMXOXHPLCYXJQQR-IAGOWNOFSA-N
XLogP3.54
TPSA76.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(benzenesulfonyl)-5-(4-methylpiperidin-1-yl)sulfonylindole;1-(benzenesulfonyl)-5-(4-methylpiperidin-1-yl)sulfonylindole-3-carbonyl chloride
CID 157257186
(3R,5R)-3,5-dimethyl-1-(4-phenylphenyl)sulfonylpiperidine
CID 902590
3,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidine
CID 3769436
1-(3-chlorophenyl)sulfonyl-3,5-dimethylpiperidine
CID 18074509
4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzenesulfonamide
CID 94176618
4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzenesulfonyl chloride
CID 50987777
3,5-dimethyl-1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperidine
CID 17441399
(3R,5R)-1-(4-fluorophenyl)sulfonyl-3,5-dimethylpiperidine
CID 755984
(3R,5S)-1-[[7-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-9,10-dinitroso-9,10-dihydroanthracen-2-yl]sulfonyl]-3,5-dimethylpiperidine
CID 91193182
1-(4-tert-butylphenyl)sulfonyl-3,5-dimethylpiperidine
CID 2950793
1-(benzenesulfonyl)-5-(4-fluorophenyl)indole
CID 164547009
naphthalen-2-yl 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 7926804

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylindole?
The IUPAC name of 1-(benzenesulfonyl)-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylindole (CID 124563441) is 1-(benzenesulfonyl)-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylindole.
What is the SMILES notation for 1-(benzenesulfonyl)-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylindole?
The canonical SMILES for 1-(benzenesulfonyl)-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylindole is C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc3c(ccn3S(=O)(=O)c3ccccc3)c2)C1.
What is the InChIKey of 1-(benzenesulfonyl)-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylindole?
The InChIKey is MXOXHPLCYXJQQR-IAGOWNOFSA-N. The full InChI is InChI=1S/C21H24N2O4S2/c1-16-12-17(2)15-22(14-16)28(24,25)20-8-9-21-18(13-20)10-11-23(21)29(26,27)19-6-4-3-5-7-19/h3-11,13,16-17H,12,14-15H2,1-2H3/t16-,17-/m1/s1.
What are the key properties of 1-(benzenesulfonyl)-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylindole?
1-(benzenesulfonyl)-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylindole has a molecular weight of 432.57 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylindole is sourced from PubChem (CID 124563441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).